1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 753318
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(C(=O)N2C[C@@H](O[C@@H](C2)C)C)no1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12-9-22(10-13(2)25-12)19(24)17-8-15(26-21-17)11-23-14(3)20-16-6-4-5-7-18(16)23/h4-8,12-13H,9-11H2,1-3H3/t12-,13+
• InChIKey: HGIIAQIXHQFEJL-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,2-oxazol-5-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-[(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-isoxazolyl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2644655
• LogD (pH = 7.4): 1.8925036
• Log P: 1.9137567
• 摩尔折射率: 96.6499 cm^3
• 极化性: 37.605812 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.67
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3